USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 125 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 2 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 6 SER OG : rot 120:sc= -0.0119 USER MOD Single : A 1 TRP N :NH3+ -126:sc= 0.138 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.239 K(o=-0.24,f=-1.4) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 9 HIS : no HD1:sc= -0.45 X(o=-0.45,f=-0.032) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN :FLIP amide:sc= 0 F(o=-0.53,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 0.778 3.260 0.189 1.00 0.00 N ATOM 2 CA TRP A 1 1.191 3.731 1.525 1.00 0.00 C ATOM 3 C TRP A 1 0.912 2.645 2.561 1.00 0.00 C ATOM 4 O TRP A 1 0.317 1.615 2.240 1.00 0.00 O ATOM 5 CB TRP A 1 0.496 5.055 1.865 1.00 0.00 C ATOM 6 CG TRP A 1 0.927 5.716 3.139 1.00 0.00 C ATOM 7 CD1 TRP A 1 2.041 6.465 3.290 1.00 0.00 C ATOM 8 CD2 TRP A 1 0.314 5.661 4.465 1.00 0.00 C ATOM 9 NE1 TRP A 1 2.153 6.884 4.598 1.00 0.00 N ATOM 10 CE2 TRP A 1 1.115 6.410 5.370 1.00 0.00 C ATOM 11 CE3 TRP A 1 -0.842 5.060 4.996 1.00 0.00 C ATOM 12 CZ2 TRP A 1 0.796 6.544 6.727 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -1.173 5.188 6.354 1.00 0.00 C ATOM 14 CH2 TRP A 1 -0.355 5.924 7.221 1.00 0.00 C ATOM 0 H1 TRP A 1 1.575 3.351 -0.473 1.00 0.00 H new ATOM 0 H2 TRP A 1 0.488 2.263 0.247 1.00 0.00 H new ATOM 0 H3 TRP A 1 -0.020 3.834 -0.150 1.00 0.00 H new ATOM 0 HA TRP A 1 2.263 3.927 1.531 1.00 0.00 H new ATOM 0 HB2 TRP A 1 0.663 5.751 1.043 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -0.578 4.876 1.917 1.00 0.00 H new ATOM 0 HD1 TRP A 1 2.741 6.701 2.502 1.00 0.00 H new ATOM 0 HE1 TRP A 1 2.909 7.471 4.950 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -1.488 4.489 4.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 1.432 7.119 7.384 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -2.066 4.715 6.734 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -0.613 6.012 8.266 1.00 0.00 H new ATOM 27 N TYR A 2 1.340 2.863 3.807 1.00 0.00 N ATOM 28 CA TYR A 2 1.256 1.888 4.886 1.00 0.00 C ATOM 29 C TYR A 2 -0.094 1.221 5.168 1.00 0.00 C ATOM 30 O TYR A 2 -0.142 0.184 5.829 1.00 0.00 O ATOM 31 CB TYR A 2 1.958 2.437 6.132 1.00 0.00 C ATOM 32 CG TYR A 2 1.594 1.760 7.433 1.00 0.00 C ATOM 33 CD1 TYR A 2 0.441 2.158 8.125 1.00 0.00 C ATOM 34 CD2 TYR A 2 2.405 0.738 7.949 1.00 0.00 C ATOM 35 CE1 TYR A 2 0.095 1.536 9.331 1.00 0.00 C ATOM 36 CE2 TYR A 2 2.070 0.113 9.159 1.00 0.00 C ATOM 37 CZ TYR A 2 0.913 0.510 9.853 1.00 0.00 C ATOM 38 OH TYR A 2 0.581 -0.096 11.028 1.00 0.00 O ATOM 0 H TYR A 2 1.764 3.745 4.096 1.00 0.00 H new ATOM 0 HA TYR A 2 1.793 1.018 4.509 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.035 2.353 5.988 1.00 0.00 H new ATOM 0 HB3 TYR A 2 1.729 3.499 6.219 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -0.181 2.946 7.727 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.291 0.431 7.412 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -0.796 1.840 9.861 1.00 0.00 H new ATOM 0 HE2 TYR A 2 2.698 -0.670 9.556 1.00 0.00 H new ATOM 0 HH TYR A 2 1.249 -0.780 11.243 1.00 0.00 H new ATOM 48 N HIS A 3 -1.201 1.786 4.681 1.00 0.00 N ATOM 49 CA HIS A 3 -2.507 1.170 4.883 1.00 0.00 C ATOM 50 C HIS A 3 -2.601 -0.160 4.141 1.00 0.00 C ATOM 51 O HIS A 3 -3.440 -0.995 4.482 1.00 0.00 O ATOM 52 CB HIS A 3 -3.611 2.134 4.449 1.00 0.00 C ATOM 53 CG HIS A 3 -3.609 2.504 2.990 1.00 0.00 C ATOM 54 ND1 HIS A 3 -3.856 1.626 1.931 1.00 0.00 N ATOM 55 CD2 HIS A 3 -3.414 3.760 2.494 1.00 0.00 C ATOM 56 CE1 HIS A 3 -3.792 2.378 0.823 1.00 0.00 C ATOM 57 NE2 HIS A 3 -3.527 3.660 1.127 1.00 0.00 N ATOM 0 H HIS A 3 -1.217 2.658 4.151 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.638 0.958 5.944 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.575 1.688 4.692 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.525 3.047 5.038 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.211 4.656 3.062 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -3.934 2.004 -0.180 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -3.427 4.425 0.460 1.00 0.00 H new ATOM 65 N ARG A 4 -1.748 -0.372 3.133 1.00 0.00 N ATOM 66 CA ARG A 4 -1.677 -1.648 2.428 1.00 0.00 C ATOM 67 C ARG A 4 -0.905 -2.688 3.226 1.00 0.00 C ATOM 68 O ARG A 4 -1.158 -3.881 3.076 1.00 0.00 O ATOM 69 CB ARG A 4 -1.043 -1.467 1.050 1.00 0.00 C ATOM 70 CG ARG A 4 -2.064 -1.007 0.011 1.00 0.00 C ATOM 71 CD ARG A 4 -3.098 -2.106 -0.242 1.00 0.00 C ATOM 72 NE ARG A 4 -4.038 -1.722 -1.306 1.00 0.00 N ATOM 73 CZ ARG A 4 -3.948 -2.124 -2.577 1.00 0.00 C ATOM 74 NH1 ARG A 4 -2.946 -2.905 -2.984 1.00 0.00 N ATOM 75 NH2 ARG A 4 -4.871 -1.744 -3.456 1.00 0.00 N ATOM 0 H ARG A 4 -1.095 0.331 2.788 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.698 -2.009 2.305 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.236 -0.737 1.114 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.597 -2.408 0.729 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.563 -0.102 0.358 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.557 -0.755 -0.920 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.590 -3.030 -0.519 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.649 -2.309 0.677 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.812 -1.106 -1.056 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.232 -3.205 -2.321 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.894 -3.202 -3.958 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.644 -1.148 -3.159 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.806 -2.049 -4.427 1.00 0.00 H new ATOM 89 N LEU A 5 0.028 -2.253 4.072 1.00 0.00 N ATOM 90 CA LEU A 5 0.740 -3.180 4.935 1.00 0.00 C ATOM 91 C LEU A 5 -0.198 -3.636 6.042 1.00 0.00 C ATOM 92 O LEU A 5 -0.223 -4.811 6.392 1.00 0.00 O ATOM 93 CB LEU A 5 1.960 -2.480 5.533 1.00 0.00 C ATOM 94 CG LEU A 5 3.101 -2.328 4.521 1.00 0.00 C ATOM 95 CD1 LEU A 5 4.197 -1.457 5.128 1.00 0.00 C ATOM 96 CD2 LEU A 5 3.696 -3.688 4.160 1.00 0.00 C ATOM 0 H LEU A 5 0.302 -1.276 4.174 1.00 0.00 H new ATOM 0 HA LEU A 5 1.075 -4.046 4.364 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.668 -1.495 5.898 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.315 -3.046 6.394 1.00 0.00 H new ATOM 0 HG LEU A 5 2.701 -1.868 3.617 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.011 -1.346 4.412 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.790 -0.475 5.370 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.574 -1.927 6.036 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.504 -3.552 3.441 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.087 -4.164 5.059 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.922 -4.319 3.722 1.00 0.00 H new ATOM 108 N SER A 6 -0.972 -2.695 6.587 1.00 0.00 N ATOM 109 CA SER A 6 -1.976 -3.004 7.594 1.00 0.00 C ATOM 110 C SER A 6 -3.021 -3.971 7.037 1.00 0.00 C ATOM 111 O SER A 6 -3.678 -4.669 7.806 1.00 0.00 O ATOM 112 CB SER A 6 -2.653 -1.710 8.045 1.00 0.00 C ATOM 113 OG SER A 6 -1.707 -0.854 8.645 1.00 0.00 O ATOM 0 H SER A 6 -0.918 -1.706 6.342 1.00 0.00 H new ATOM 0 HA SER A 6 -1.488 -3.480 8.444 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.114 -1.214 7.191 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.452 -1.935 8.752 1.00 0.00 H new ATOM 0 HG SER A 6 -1.659 -0.015 8.141 1.00 0.00 H new ATOM 119 N HIS A 7 -3.172 -4.018 5.707 1.00 0.00 N ATOM 120 CA HIS A 7 -4.086 -4.943 5.058 1.00 0.00 C ATOM 121 C HIS A 7 -3.490 -6.348 5.031 1.00 0.00 C ATOM 122 O HIS A 7 -4.199 -7.327 5.250 1.00 0.00 O ATOM 123 CB HIS A 7 -4.350 -4.459 3.633 1.00 0.00 C ATOM 124 CG HIS A 7 -5.535 -5.130 2.983 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.572 -6.458 2.546 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.726 -4.530 2.694 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.793 -6.623 2.014 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.507 -5.485 2.088 1.00 0.00 N ATOM 0 H HIS A 7 -2.663 -3.415 5.061 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.022 -4.979 5.615 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.515 -3.382 3.648 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.462 -4.638 3.026 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.001 -3.506 2.901 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.154 -7.546 1.584 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -8.461 -5.354 1.753 1.00 0.00 H new ATOM 136 N ILE A 8 -2.185 -6.440 4.767 1.00 0.00 N ATOM 137 CA ILE A 8 -1.490 -7.719 4.701 1.00 0.00 C ATOM 138 C ILE A 8 -1.383 -8.351 6.088 1.00 0.00 C ATOM 139 O ILE A 8 -1.631 -9.547 6.238 1.00 0.00 O ATOM 140 CB ILE A 8 -0.109 -7.518 4.060 1.00 0.00 C ATOM 141 CG1 ILE A 8 -0.285 -7.154 2.575 1.00 0.00 C ATOM 142 CG2 ILE A 8 0.741 -8.788 4.192 1.00 0.00 C ATOM 143 CD1 ILE A 8 1.034 -6.727 1.932 1.00 0.00 C ATOM 0 H ILE A 8 -1.586 -5.632 4.594 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.061 -8.409 4.080 1.00 0.00 H new ATOM 0 HB ILE A 8 0.406 -6.708 4.577 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.690 -8.011 2.037 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.012 -6.347 2.483 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.715 -8.623 3.731 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.874 -9.028 5.247 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.238 -9.616 3.692 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.864 -6.479 0.884 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.427 -5.854 2.453 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.753 -7.543 2.000 1.00 0.00 H new ATOM 155 N HIS A 9 -1.017 -7.564 7.106 1.00 0.00 N ATOM 156 CA HIS A 9 -0.907 -8.078 8.463 1.00 0.00 C ATOM 157 C HIS A 9 -2.265 -8.462 9.036 1.00 0.00 C ATOM 158 O HIS A 9 -2.327 -9.254 9.974 1.00 0.00 O ATOM 159 CB HIS A 9 -0.232 -7.036 9.359 1.00 0.00 C ATOM 160 CG HIS A 9 1.079 -6.559 8.807 1.00 0.00 C ATOM 161 ND1 HIS A 9 2.109 -7.383 8.349 1.00 0.00 N ATOM 162 CD2 HIS A 9 1.468 -5.254 8.705 1.00 0.00 C ATOM 163 CE1 HIS A 9 3.080 -6.549 7.951 1.00 0.00 C ATOM 164 NE2 HIS A 9 2.730 -5.268 8.157 1.00 0.00 N ATOM 0 H HIS A 9 -0.794 -6.573 7.010 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.299 -8.982 8.430 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -0.900 -6.184 9.485 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.071 -7.464 10.349 1.00 0.00 H new ATOM 0 HD2 HIS A 9 0.898 -4.384 8.996 1.00 0.00 H new ATOM 0 HE1 HIS A 9 4.019 -6.865 7.522 1.00 0.00 H new ATOM 0 HE2 HIS A 9 3.300 -4.449 7.944 1.00 0.00 H new ATOM 172 N SER A 10 -3.360 -7.921 8.489 1.00 0.00 N ATOM 173 CA SER A 10 -4.688 -8.257 8.976 1.00 0.00 C ATOM 174 C SER A 10 -5.019 -9.717 8.675 1.00 0.00 C ATOM 175 O SER A 10 -5.843 -10.318 9.361 1.00 0.00 O ATOM 176 CB SER A 10 -5.716 -7.330 8.324 1.00 0.00 C ATOM 177 OG SER A 10 -7.020 -7.634 8.773 1.00 0.00 O ATOM 0 H SER A 10 -3.346 -7.255 7.716 1.00 0.00 H new ATOM 0 HA SER A 10 -4.716 -8.123 10.057 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.478 -6.293 8.559 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.667 -7.430 7.240 1.00 0.00 H new ATOM 0 HG SER A 10 -7.662 -7.029 8.346 1.00 0.00 H new ATOM 183 N ARG A 11 -4.377 -10.296 7.652 1.00 0.00 N ATOM 184 CA ARG A 11 -4.590 -11.695 7.302 1.00 0.00 C ATOM 185 C ARG A 11 -3.934 -12.618 8.326 1.00 0.00 C ATOM 186 O ARG A 11 -4.358 -13.761 8.479 1.00 0.00 O ATOM 187 CB ARG A 11 -4.015 -11.968 5.912 1.00 0.00 C ATOM 188 CG ARG A 11 -4.714 -11.104 4.858 1.00 0.00 C ATOM 189 CD ARG A 11 -4.131 -11.358 3.467 1.00 0.00 C ATOM 190 NE ARG A 11 -4.323 -12.752 3.045 1.00 0.00 N ATOM 191 CZ ARG A 11 -5.415 -13.215 2.428 1.00 0.00 C ATOM 192 NH1 ARG A 11 -6.435 -12.410 2.148 1.00 0.00 N ATOM 193 NH2 ARG A 11 -5.492 -14.498 2.089 1.00 0.00 N ATOM 0 H ARG A 11 -3.706 -9.812 7.055 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.662 -11.894 7.300 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.945 -11.760 5.908 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.136 -13.022 5.664 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.782 -11.322 4.854 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.605 -10.050 5.115 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.604 -10.691 2.746 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.067 -11.121 3.469 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.570 -13.413 3.236 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.392 -11.424 2.404 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.261 -12.779 1.677 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.718 -15.128 2.300 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.325 -14.852 1.618 1.00 0.00 H new ATOM 207 N LEU A 12 -2.908 -12.125 9.027 1.00 0.00 N ATOM 208 CA LEU A 12 -2.249 -12.872 10.089 1.00 0.00 C ATOM 209 C LEU A 12 -3.013 -12.697 11.400 1.00 0.00 C ATOM 210 O LEU A 12 -3.011 -13.590 12.244 1.00 0.00 O ATOM 211 CB LEU A 12 -0.796 -12.389 10.185 1.00 0.00 C ATOM 212 CG LEU A 12 -0.032 -12.955 11.389 1.00 0.00 C ATOM 213 CD1 LEU A 12 1.450 -13.060 11.039 1.00 0.00 C ATOM 214 CD2 LEU A 12 -0.154 -12.042 12.610 1.00 0.00 C ATOM 0 H LEU A 12 -2.515 -11.197 8.870 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.243 -13.940 9.872 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.270 -12.665 9.271 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.788 -11.300 10.241 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.459 -13.930 11.624 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.998 -13.462 11.892 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.576 -13.722 10.182 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.837 -12.071 10.793 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.399 -12.474 13.444 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.256 -11.060 12.373 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.204 -11.940 12.885 1.00 0.00 H new ATOM 226 N GLN A 13 -3.667 -11.544 11.569 1.00 0.00 N ATOM 227 CA GLN A 13 -4.443 -11.262 12.768 1.00 0.00 C ATOM 228 C GLN A 13 -5.812 -11.939 12.717 1.00 0.00 C ATOM 229 O GLN A 13 -6.358 -12.299 13.758 1.00 0.00 O ATOM 230 CB GLN A 13 -4.596 -9.750 12.933 1.00 0.00 C ATOM 231 CG GLN A 13 -3.243 -9.085 13.206 1.00 0.00 C ATOM 232 CD GLN A 13 -3.321 -7.561 13.152 1.00 0.00 C ATOM 233 OE1 GLN A 13 -4.482 -6.985 13.452 1.00 0.00 O flip ATOM 234 NE2 GLN A 13 -2.334 -6.901 12.845 1.00 0.00 N flip ATOM 0 H GLN A 13 -3.671 -10.790 10.882 1.00 0.00 H new ATOM 0 HA GLN A 13 -3.911 -11.667 13.629 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -5.038 -9.326 12.031 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.281 -9.538 13.754 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.881 -9.393 14.187 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.515 -9.435 12.474 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.457 -7.370 12.620 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.390 -5.883 12.815 1.00 0.00 H new ATOM 243 N ASP A 14 -6.369 -12.115 11.513 1.00 0.00 N ATOM 244 CA ASP A 14 -7.619 -12.838 11.324 1.00 0.00 C ATOM 245 C ASP A 14 -7.506 -14.360 11.416 1.00 0.00 C ATOM 246 O ASP A 14 -8.494 -15.072 11.238 1.00 0.00 O ATOM 247 CB ASP A 14 -8.331 -12.383 10.045 1.00 0.00 C ATOM 248 CG ASP A 14 -8.946 -10.990 10.169 1.00 0.00 C ATOM 249 OD1 ASP A 14 -9.555 -10.549 9.169 1.00 0.00 O ATOM 250 OD2 ASP A 14 -8.812 -10.372 11.248 1.00 0.00 O ATOM 0 H ASP A 14 -5.962 -11.759 10.648 1.00 0.00 H new ATOM 0 HA ASP A 14 -8.240 -12.570 12.179 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.621 -12.388 9.218 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.114 -13.099 9.797 1.00 0.00 H new HETATM 255 N NH2 A 15 -6.310 -14.872 11.697 1.00 0.00 N TER 258 NH2 A 15